2-methylidene-9-(4-phenylphenoxy)nonanoic acid

C22H26O3 — CID 118914936

IUPAC2-methylidene-9-(4-phenylphenoxy)nonanoic acid
SMILESC=C(CCCCCCCOc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H26O3/c1-18(22(23)24)10-6-3-2-4-9-17-25-21-15-13-20(14-16-21)19-11-7-5-8-12-19/h5,7-8,11-16H,1-4,6,9-10,17H2,(H,23,24)
InChIKeyAEVKNHBIYHOXAJ-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.71
Rot. Bonds11

About 2-methylidene-9-(4-phenylphenoxy)nonanoic acid

2-methylidene-9-(4-phenylphenoxy)nonanoic acid (PubChem CID 118914936) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-methylidene-9-(4-phenylphenoxy)nonanoic acid.

Molecular Properties

Compound Name2-methylidene-9-(4-phenylphenoxy)nonanoic acid
PubChem CID118914936
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name2-methylidene-9-(4-phenylphenoxy)nonanoic acid
SMILESC=C(CCCCCCCOc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H26O3/c1-18(22(23)24)10-6-3-2-4-9-17-25-21-15-13-20(14-16-21)19-11-7-5-8-12-19/h5,7-8,11-16H,1-4,6,9-10,17H2,(H,23,24)
InChIKeyAEVKNHBIYHOXAJ-UHFFFAOYSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-9-phenoxynonanoic acid
CID 57103859
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
2-methylidene-12-naphthalen-2-yloxydodecanoic acid
CID 118914918
2-[(4-phenylphenoxy)methyl]prop-2-enoic acid
CID 13368547
2-methylidene-5-(3-phenoxypropoxy)pentanoic acid
CID 70178682
2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
CID 66823070
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid
CID 54361687
2-methylidene-5-[(4-phenylphenoxy)carbonylamino]pentanoic acid
CID 67361371
8-benzoyloxy-2-methylideneoctanoic acid
CID 54049713
9-phenoxynonanoic acid
CID 15887638

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-9-(4-phenylphenoxy)nonanoic acid?
The IUPAC name of 2-methylidene-9-(4-phenylphenoxy)nonanoic acid (CID 118914936) is 2-methylidene-9-(4-phenylphenoxy)nonanoic acid.
What is the SMILES notation for 2-methylidene-9-(4-phenylphenoxy)nonanoic acid?
The canonical SMILES for 2-methylidene-9-(4-phenylphenoxy)nonanoic acid is C=C(CCCCCCCOc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-methylidene-9-(4-phenylphenoxy)nonanoic acid?
The InChIKey is AEVKNHBIYHOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-18(22(23)24)10-6-3-2-4-9-17-25-21-15-13-20(14-16-21)19-11-7-5-8-12-19/h5,7-8,11-16H,1-4,6,9-10,17H2,(H,23,24).
What are the key properties of 2-methylidene-9-(4-phenylphenoxy)nonanoic acid?
2-methylidene-9-(4-phenylphenoxy)nonanoic acid has a molecular weight of 338.45 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-9-(4-phenylphenoxy)nonanoic acid is sourced from PubChem (CID 118914936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).